A new calcium iron phosphate Ca0.5FeHP3O10 was synthesized under hydrothermal conditions at 453Kand studied by single-crystal X-ray diffraction at room temperature. It crystallized in monoclinic spacegroup C2/c with lattice parameters a = 12.102(3) ?, b = 8.459(2) ?, c = 9.387(3) ?, β = 112.21(2) °, V= 889.7(4) ?3and Z = 4. The final agreement factors are R(F2) = 0.027 and wR(F2) = 0.073. The anionicframework of the title compound consists of FeO6 octahedra linked by hydrogentriphosphate HP3O10anions to form a three-dimensional framework containing tunnels parallel to c-axis where Ca2+ cationsare located. The structural model was validated by bond valence sum (BVS), distortion indices (DI) andcharge distribution (CD) methods. Ca2+ and H+pathways migration simulation was studied by BVSEmodel.
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